
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_155664-ICSD
_database_code_ICSD 155664
_audit_creation_date 2007-08-01
_audit_update_record 2008-02-01
_chemical_name_common 'Lithium neodymium cyclo-tetraphosphate(V)'
_chemical_formula_structural 'Li Nd (P4 O12)'
_chemical_formula_sum 'Li1 Nd1 O12 P4'
_chemical_name_structure_type LiNd(PO3)4(f8ea)
_exptl_crystal_density_diffrn 3.37
_citation_title 'Crystal structure of Li Nd (P4 O12)'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Wuli Xuebao' 1982 31 537 542 WLHPAR
loop_
_citation_author_citation_id
_citation_author_name
primary 'Liu Jiancheng'
_cell_length_a 16.486
_cell_length_b 7.073
_cell_length_c 9.775
_cell_angle_alpha 90.
_cell_angle_beta 126.23
_cell_angle_gamma 90.
_cell_volume 919.44
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_IT_number 15
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3
Li1+ 1
P5+ 5
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nd1 Nd3+ 4 e 0 0.19975(5) 0.25 . 1.
Li1 Li1+ 4 a 0 0 0 . 1.
P1 P5+ 8 f 0.1387(1) 0.4432(2) 0.1133(2) . 1.
P2 P5+ 8 f 0.3510(1) 0.3423(2) 0.2989(2) . 1.
O1 O2- 8 f 0.0659(3) 0.5056(5) 0.4294(5) . 1.
O2 O2- 8 f 0.2439(3) 0.4140(6) 0.1430(5) . 1.
O3 O2- 8 f 0.1141(3) 0.2798(6) 0.1791(5) . 1.
O4 O2- 8 f 0.3393(3) 0.1197(5) 0.2664(5) . 1.
O5 O2- 8 f 0.4255(3) 0.4024(5) 0.2686(5) . 1.
O6 O2- 8 f 0.3704(3) 0.3854(6) 0.4650(5) . 1.
#End of TTdata_155664-ICSD